CID 6437052

53926-30-0

Structural Information

Molecular Formula

C₂₂H₄₀O₄

SMILES

CC(C)CC(CC(C)C)OC(=O)/C=C\C(=O)OC(CC(C)C)CC(C)C

InChI

InChI=1S/C22H40O4/c1-15(2)11-19(12-16(3)4)25-21(23)9-10-22(24)26-20(13-17(5)6)14-18(7)8/h9-10,15-20H,11-14H2,1-8H3/b10-9-

InChIKey

UKKYKDNJYATJBV-KTKRTIGZSA-N

Compound name

bis(2,6-dimethylheptan-4-yl) (Z)-but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 368.29266 Da
Monoisotopic Mass: 7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	369.299936	198.4
[M+Na]+	391.281878	198.7
[M-H]-	367.285384	196.7
[M+NH4]+	386.326483	211.3
[M+K]+	407.255818	198.5
[M+H-H2O]+	351.289920	192.2
[M+HCOO]-	413.290861	197.5
[M+CH3COO]-	427.306511	224.9
[M+Na-2H]-	389.267326	187.8
[M]+	368.29211142	204.3
[M]-	368.29320858	204.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe